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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C*V	²Σ

	hartrees
Energy at 0K	-90.492687
Energy at 298.15K	-90.492251
HF Energy	-90.422482
Nuclear repulsion energy	17.443697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4081	3887	171.89
2	A'	1272	1212	143.99
3	A'	163	156	206.07

Atom	x (Å)	y (Å)
O1	0.035	-0.368
Be2	0.035	1.036
H3	-0.424	-1.201

	O1	Be2	H3
O1		1.4033	0.9515
Be2	1.4033		2.2831
H3	0.9515	2.2831

All results from a given calculation for BeOH (beryllium monohydroxide)

using model chemistry: B2PLYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-90.492670
Energy at 298.15K	-90.491804
HF Energy	-90.422488
Nuclear repulsion energy	17.536857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4125	3929	214.43
2	Σ	1304	1242	165.02
3	Π	87	83	181.06
3	Π	87	83	181.06

Number	Element	Mulliken
1	O	-0.692
2	Be	0.309
3	H	0.384

	x	y	z
x	4.740	0.020	0.000
y	0.020	4.412	0.000
z	0.000	0.000	4.604

<r²>	14.365
(<r²>)^1/2	3.790

	O1	Be2	H3
O1		1.3916	0.9484
Be2	1.3916		2.3400
H3	0.9484	2.3400